4-bromobutanal

C4H7BrO — CID 3016005

IUPAC4-bromobutanal
SMILESO=CCCCBr
InChIInChI=1S/C4H7BrO/c5-3-1-2-4-6/h4H,1-3H2
InChIKeyGMZBZKVJMOEKGM-UHFFFAOYSA-N
MW151.00 g/mol
LogP1.36
Rot. Bonds3

About 4-bromobutanal

4-bromobutanal (PubChem CID 3016005) has the molecular formula C4H7BrO and a molecular weight of 151.00 g/mol. Its IUPAC name is 4-bromobutanal.

Molecular Properties

Compound Name4-bromobutanal
PubChem CID3016005
Molecular FormulaC4H7BrO
Molecular Weight151.00 g/mol
Exact Mass149.97
IUPAC Name4-bromobutanal
SMILESO=CCCCBr
InChIInChI=1S/C4H7BrO/c5-3-1-2-4-6/h4H,1-3H2
InChIKeyGMZBZKVJMOEKGM-UHFFFAOYSA-N
XLogP1.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.00
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromobutanal?
The IUPAC name of 4-bromobutanal (CID 3016005) is 4-bromobutanal.
What is the SMILES notation for 4-bromobutanal?
The canonical SMILES for 4-bromobutanal is O=CCCCBr.
What is the InChIKey of 4-bromobutanal?
The InChIKey is GMZBZKVJMOEKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO/c5-3-1-2-4-6/h4H,1-3H2.
What are the key properties of 4-bromobutanal?
4-bromobutanal has a molecular weight of 151.00 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutanal is sourced from PubChem (CID 3016005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).